2-(3-fluorophenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 661010
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H16FN3O/c1-15(2)7-11-12(14(20)17-8-15)19-13(18-11)9-4-3-5-10(16)6-9/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: XCBLUPPHCVYGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3-fluorophenyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-fluorophenyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.807505
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.472817
• LogD (pH = 7.4): 2.4593358
• Log P: 2.4739392
• 摩尔折射率: 84.7457 cm^3
• 极化性: 28.391764 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.33
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1